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Table 4 Standardized and abstract structure generated through canSAR, ChEMBL and PubChem pipelines

From: canSAR chemistry registration and standardization pipeline

  1. Examples show how the three examined pipelines deal with specific chemical issues: 1. Valence of Nitro group. 2. Metal bond disconnection 3. Sulphoxides standardization 4. Tautomer generation and salt strip 5 and 6. Double bond isomerism and tautomer generation. Compounds analysed have been chosen among those shown in the comparison tables in Bento’s paper [8]